N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

C22H27N3O4S — CID 98730929

IUPACN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(N2C(=O)CC(=O)N=C2SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C22H27N3O4S/c1-13(18-10-14-3-4-15(18)9-14)23-20(27)12-30-22-24-19(26)11-21(28)25(22)16-5-7-17(29-2)8-6-16/h5-8,13-15,18H,3-4,9-12H2,1-2H3,(H,23,27)/t13-,14+,15+,18+/m1/s1
InChIKeyXJGRQEOYNRMBRY-LLDVTBCESA-N
MW429.54 g/mol
LogP2.99
Rot. Bonds6

About N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 98730929) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
PubChem CID98730929
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(N2C(=O)CC(=O)N=C2SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C22H27N3O4S/c1-13(18-10-14-3-4-15(18)9-14)23-20(27)12-30-22-24-19(26)11-21(28)25(22)16-5-7-17(29-2)8-6-16/h5-8,13-15,18H,3-4,9-12H2,1-2H3,(H,23,27)/t13-,14+,15+,18+/m1/s1
InChIKeyXJGRQEOYNRMBRY-LLDVTBCESA-N
XLogP2.99
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 98288312
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
CID 98286234
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 98283730
2-[[(10bR)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98490994
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98287953
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 98292521
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 98514360
2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 98301658
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98306402
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4R)-4-ethyl-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 129376682

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 98730929) is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is COc1ccc(N2C(=O)CC(=O)N=C2SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is XJGRQEOYNRMBRY-LLDVTBCESA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-13(18-10-14-3-4-15(18)9-14)23-20(27)12-30-22-24-19(26)11-21(28)25(22)16-5-7-17(29-2)8-6-16/h5-8,13-15,18H,3-4,9-12H2,1-2H3,(H,23,27)/t13-,14+,15+,18+/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 429.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-methoxyphenyl)-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 98730929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).